5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C22H26N6O2S — CID 123563607

IUPAC5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(NC3CCC(CNCCc4ccccn4)CC3)n2)S1
InChIInChI=1S/C22H26N6O2S/c29-20-19(31-22(30)28-20)13-18-9-12-25-21(27-18)26-17-6-4-15(5-7-17)14-23-11-8-16-3-1-2-10-24-16/h1-3,9-10,12-13,15,17,23H,4-8,11,14H2,(H,25,26,27)(H,28,29,30)
InChIKeyKIVCQJVFZHYISE-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.00
Rot. Bonds8

About 5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123563607) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID123563607
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(NC3CCC(CNCCc4ccccn4)CC3)n2)S1
InChIInChI=1S/C22H26N6O2S/c29-20-19(31-22(30)28-20)13-18-9-12-25-21(27-18)26-17-6-4-15(5-7-17)14-23-11-8-16-3-1-2-10-24-16/h1-3,9-10,12-13,15,17,23H,4-8,11,14H2,(H,25,26,27)(H,28,29,30)
InChIKeyKIVCQJVFZHYISE-UHFFFAOYSA-N
XLogP3.00
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[2-[4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87326189
5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123313275
5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77145005
5-[[2-[[4-[[6-(furan-3-yl)-2-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123979726
(5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126728422
1-[(Z,1Z)-1-(2,4-dioxo-1,3-thiazolidin-5-ylidene)but-2-en-2-yl]-3-methylidene-2-[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]guanidine
CID 129058960
5-[[2-[[4-[[2-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123329961
(5Z)-5-[[2-[[4-(2-phenylethylamino)cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 148501668
5-[[2-[4-[[(5-phenyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77145004
(5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310688
5-[[2-[4-[(pyridin-4-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123145394
(5Z)-5-[[2-(1-hydroxybutan-2-ylamino)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87310667

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123563607) is 5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(NC3CCC(CNCCc4ccccn4)CC3)n2)S1.
What is the InChIKey of 5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KIVCQJVFZHYISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c29-20-19(31-22(30)28-20)13-18-9-12-25-21(27-18)26-17-6-4-15(5-7-17)14-23-11-8-16-3-1-2-10-24-16/h1-3,9-10,12-13,15,17,23H,4-8,11,14H2,(H,25,26,27)(H,28,29,30).
What are the key properties of 5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 438.56 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[4-[(2-pyridin-2-ylethylamino)methyl]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123563607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).